(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide

• ChemBase编号: 133405
• 分子式: C30H44N8O4
• 平均质量: 580.72156
• 单一同位素质量: 580.34855193
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C
• InChI: InChI=1S/C30H44N8O4/c1-19(2)16-25(38-27(40)22(31)17-20-10-5-3-6-11-20)29(42)36-23(14-9-15-35-30(33)34)28(41)37-24(26(32)39)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H2,32,39)(H,36,42)(H,37,41)(H,38,40)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1
• InChIKey: SYJIRHFYUNCRMF-QORCZRPOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
• IUPAC传统名: (2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
• 别名: FLRF amide; Phe-Leu-Arg-Phe amide

登记号

• CAS号: 104180-32-7
• MDL号: MFCD00076630
• PubChem SID: 162227682
• PubChem CID: 121915

理论计算性质

• Acid pKa: 12.230672
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -3.904901
• LogD (pH = 7.4): -2.2309718
• Log P: 0.27087218
• 摩尔折射率: 170.5491 cm^3
• 极化性: 62.447124 Å^3
• 极化表面积: 218.31 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - P5652

Linkage
Molluscan cardioexcitatory neuropeptide analog